N-(1-benzothiophen-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 494495
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(C(=O)NCc2cc3c(scc3)cc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H16N4OS/c1-2-17-16-19-9-13(10-20-16)15(21)18-8-11-3-4-14-12(7-11)5-6-22-14/h3-7,9-10H,2,8H2,1H3,(H,18,21)(H,17,19,20)
• InChIKey: PQEVWPIIRMLTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2328322
• LogD (pH = 7.4): 2.2329204
• Log P: 2.2329218
• Molar Refractivity: 89.5385 cm^3
• Polarizability: 33.78861 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -4.59
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5